methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate

C23H21N5O4 — CID 176781423

IUPACmethyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate
SMILES[H]/N=C(\C)C(C(=O)Nc1cccc(C(=O)OC)c1)C(=O)Nc1cccc(-c2cnccn2)c1
InChIInChI=1S/C23H21N5O4/c1-14(24)20(22(30)28-18-8-4-6-16(12-18)23(31)32-2)21(29)27-17-7-3-5-15(11-17)19-13-25-9-10-26-19/h3-13,20,24H,1-2H3,(H,27,29)(H,28,30)/b24-14+
InChIKeyMAZLAINWMDYRAZ-ZVHZXABRSA-N
MW431.45 g/mol
LogP3.16
Rot. Bonds7

About methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate

methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate (PubChem CID 176781423) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate
PubChem CID176781423
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Namemethyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate
SMILES[H]/N=C(\C)C(C(=O)Nc1cccc(C(=O)OC)c1)C(=O)Nc1cccc(-c2cnccn2)c1
InChIInChI=1S/C23H21N5O4/c1-14(24)20(22(30)28-18-8-4-6-16(12-18)23(31)32-2)21(29)27-17-7-3-5-15(11-17)19-13-25-9-10-26-19/h3-13,20,24H,1-2H3,(H,27,29)(H,28,30)/b24-14+
InChIKeyMAZLAINWMDYRAZ-ZVHZXABRSA-N
XLogP3.16
TPSA134.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-ethanimidoyl-N'-(3-pyrazin-2-ylphenyl)propanediamide
CID 176781463
methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate
CID 155304324
2-ethanimidoyl-N-phenyl-N'-(3-pyridin-4-ylphenyl)propanediamide
CID 176781456
N-[3-(1,1-difluoroethyl)phenyl]-2-ethanimidoyl-N'-(4-methoxy-3-pyrazin-2-ylphenyl)propanediamide;molecular hydrogen
CID 155721712
methyl 3-(pyrazine-2-carbonylamino)benzoate
CID 862107
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-pyridin-4-ylbenzoate
CID 5152687
2-ethanimidoyl-N-(4-ethoxyphenyl)-N'-(3-ethylphenyl)propanediamide
CID 176781455
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate (CID 176781423) is methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate is [H]/N=C(\C)C(C(=O)Nc1cccc(C(=O)OC)c1)C(=O)Nc1cccc(-c2cnccn2)c1.
What is the InChIKey of methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate?
The InChIKey is MAZLAINWMDYRAZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14(24)20(22(30)28-18-8-4-6-16(12-18)23(31)32-2)21(29)27-17-7-3-5-15(11-17)19-13-25-9-10-26-19/h3-13,20,24H,1-2H3,(H,27,29)(H,28,30)/b24-14+.
What are the key properties of methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate?
methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate has a molecular weight of 431.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-imino-2-[(3-pyrazin-2-ylphenyl)carbamoyl]butanoyl]amino]benzoate is sourced from PubChem (CID 176781423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).